9-cis lycopene

General Information

Mainterm9-cis lycopene
CAS Reg.No.(or other ID)64727-64-6
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID6440364
IUPAC Name(6E,8E,10Z,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
InChIInChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+
InChI KeyOAIJSZIZWZSQBC-CBEQXLMWSA-N
Canonical SMILESCC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
Molecular FormulaC40H56

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight536.888
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count16
Complexity1050.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area0.0
Monoisotopic Mass536.438
Exact Mass536.438
XLogP3None
XLogP3-AA15.6
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count40
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count11
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9607
Human Intestinal AbsorptionHIA+0.9870
Caco-2 PermeabilityCaco2+0.7409
P-glycoprotein SubstrateNon-substrate0.6482
P-glycoprotein InhibitorNon-inhibitor0.7279
Non-inhibitor0.6295
Renal Organic Cation TransporterNon-inhibitor0.8577
Distribution
Subcellular localizationNucleus0.8412
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8257
CYP450 2D6 SubstrateNon-substrate0.7923
CYP450 3A4 SubstrateNon-substrate0.5309
CYP450 1A2 InhibitorNon-inhibitor0.7903
CYP450 2C9 InhibitorNon-inhibitor0.9299
CYP450 2D6 InhibitorNon-inhibitor0.9388
CYP450 2C19 InhibitorNon-inhibitor0.9233
CYP450 3A4 InhibitorNon-inhibitor0.9778
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7109
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8686
Non-inhibitor0.9070
AMES ToxicityNon AMES toxic0.9132
CarcinogensCarcinogens 0.6017
Fish ToxicityHigh FHMT0.8897
Tetrahymena Pyriformis ToxicityHigh TPT0.9646
Honey Bee ToxicityHigh HBT0.8536
BiodegradationReady biodegradable0.8601
Acute Oral ToxicityIII0.8808
Carcinogenicity (Three-class)Warning0.4845

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.0117LogS
Caco-2 Permeability1.6293LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5357LD50, mol/kg
Fish Toxicity0.4653pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1259pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassTetraterpenoids
Intermediate Tree NodesCarotenoids
Direct ParentCarotenes
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsCarotene - Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

From ClassyFire